Abstract
The nature of intermediate-range order manifested in the form of first sharp diffraction peak (FSDP) in the structure factor, S(q), in the glassy states of SiO2, GeO2, GeSe2, and SiSe2 is investigated using the molecular dynamics (MD) method. The origin of anomalous temperature dependence of the FSDP is discussed. We also investigate the nature of tetrahedral-molecular fragments in a-SiSe2. MD simulations reveal that a-SiSe2 consists of half the tetrahedra in corner-sharing (C-S) configurations and the remaining tetrahedra share edges. Edge-sharing (E-S) tetrahedra are the building blocks of tetrahedral-molecular fragments where two-edge-sharing tetrahedra are the nucleus and C-S configurations provide the connecting hinges between the molecular fragments.
Recent development of the quantum molecular dynamics (QMD) technique has made it feasible to study the electron transport in disordered systems. We have developed a nonequilibrium QMD method which yields a good signal-to-noise ratio in the calculation of transport coefficients. Simulation results for the excess electron mobility in amorphous silicon and in gaseous helium are presented.
Implementation of the molecular dynamics algorithm on the Connection Machine, a single instruction multiple data (SIMD) architecture, and multiple time step MD algorithm on the Intel iPSC/860, a multiple instruction multiple data (MIMD) machine, is discussed.
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Vashishta, P., Greenwell, D.L., Kalia, R.K., Nakano, A. (1992). Computer Simulation of Network Glasses and Molecular Dynamics Algorithm on SIMD and MIMD Machines. In: Ainsworth, T.L., Campbell, C.E., Clements, B.E., Krotscheck, E. (eds) Recent Progress in Many-Body Theories. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-3466-2_34
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DOI: https://doi.org/10.1007/978-1-4615-3466-2_34
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